ACCESSION: MSBNK-Athens_Univ-AU596700
RECORD_TITLE: Vomitoxin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2020.04.11
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5967

CH$NAME: Vomitoxin
CH$NAME: Rd toxin
CH$NAME: 3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-4-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₂₀O₆
CH$EXACT_MASS: 296.126
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
CH$IUPAC: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3
CH$LINK: CAS 51481-10-8
CH$LINK: CHEMSPIDER 380420
CH$LINK: INCHIKEY LINOMUASTDIRTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:430147

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.875 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 297.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-0002-0090000000-6610cdf77dbb4bdabd01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.059 C8H9O2+ 1 137.0597 -4.95
  187.1129 C13H15O+ 1 187.1117 6.36
  203.1057 C13H15O2+ 1 203.1067 -4.94
  219.1031 C13H15O3+ 1 219.1016 6.85
  231.0996 C14H15O3+ 1 231.1016 -8.68
  249.1115 C14H17O4+ 1 249.1121 -2.65
  261.1118 C15H17O4+ 1 261.1121 -1.46
  279.1229 C15H19O5+ 1 279.1227 0.69
  297.1325 C15H21O6+ 1 297.1333 -2.51
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  137.059 308 78
  187.1129 336 86
  203.1057 720 184
  219.1031 312 79
  231.0996 1168 299
  249.1115 1860 476
  261.1118 528 135
  279.1229 492 126
  297.1325 3900 999
//